Caffeine (data page)

This page provides supplementary chemical data on caffeine.

Chemical properties
Names
IUPAC names
1,3,7-trimethyl-1H-purine-2,6(3H,7H)-dione
3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
Identifiers
58-08-2 YesY
ChEBI CHEBI:27732 YesY
ChEMBL ChEMBL113 YesY
ChemSpider 2424 YesY
DrugBank DB00201 YesY
EC Number 200-362-1
407
Jmol interactive 3D Image
Image
KEGG D00528 YesY
PubChem 2519
RTECS number EV6475000
UNII 3G6A5W338E YesY
Properties
C8H10N4O2
Molar mass 194.19 g·mol−1
Appearance Odorless, white needles or powder
Density 1.23 g/cm3, solid[1]
Melting point 227 to 228 °C (441 to 442 °F; 500 to 501 K) (anhydrous)
234 to 235 °C (453 to 455 °F; 507 to 508 K) (monohydrate)
Boiling point 178 °C (352 °F; 451 K) (sublimation)
2.17 g/100 mL (25 °C)
18.0 g/100 mL (80 °C)
67.0 g/100 mL (100 °C)
Acidity (pKa) −0.13–1.22[2]
3.64 D (calculated)
Hazards
Safety data sheet ICSC 0405
Harmful (Xn)
R-phrases R22
S-phrases (S2)
NFPA 704
Flammability code 0: Will not burn. E.g., water Health code 2: Intense or continued but not chronic exposure could cause temporary incapacitation or possible residual injury. E.g., chloroform Reactivity code 0: Normally stable, even under fire exposure conditions, and is not reactive with water. E.g., liquid nitrogen Special hazards (white): no codeNFPA 704 four-colored diamond
0
2
0
Lethal dose or concentration (LD, LC):
192 mg/kg (rat, oral)[3]
Except where otherwise noted, data are given for materials in their standard state (at 25 °C [77 °F], 100 kPa).
YesY verify (what is YesYN ?)
Infobox references

References

  1. Caffeine, International Occupational Safety and Health Information Centre (CIS)
  2. This is the pKa for protonated caffeine, given as a range of values included in Harry G. Brittain, Richard J. Prankerd (2007). Profiles of Drug Substances, Excipients and Related Methodology, volume 33: Critical Compilation of pKa Values for Pharmaceutical Substances. Academic Press. ISBN 0-12-260833-X.
  3. Peters, Josef M. (1967). "Factors Affecting Caffeine Toxicity: A Review of the Literature". The Journal of Clinical Pharmacology and the Journal of New Drugs (7): 131–141.
This article is issued from Wikipedia - version of the Wednesday, July 15, 2015. The text is available under the Creative Commons Attribution/Share Alike but additional terms may apply for the media files.